MMsINC Database Search


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MMsINC code: MMs00852524

Type: Neutral
Formula: C₁₉H₁₇FO₃S

SMILES:

s1cccc1C1CC(=CC(=O)C1C(OCC)=O)c1ccc(F)cc1

InChI:

InChI=1/C19H17FO3S/c1-2-23-19(22)18-15(17-4-3-9-24-17)10-13(11-16(18)21)12-5-7-14(20)8-6-12/h3-9,11,15,18H,2,10H2,1H3/t15-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1323 kcal/mol

Physical Properties
Molecular Weight: 344.406 g/mol	logS: -4.5334	SlogP: 4.2065	Reactive groups: 1

Topological Properties
Globularity: 0.147139	Sterimol/B1: 2.68141	Sterimol/B2: 3.75726	Sterimol/B3: 5.43587
Sterimol/B4: 7.60682	Sterimol/L: 15.4994

Surface and Volume Properties
Accessible surface: 559.847	Positive charged surface: 307.698	Negative charged surface: 252.149	Volume: 315.625
Hydrophobic surface: 472.652	Hydrophilic surface: 87.195

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.